title: A variational surface hopping algorithm for the sub-Ohmic spin-boson model.
abstract: The Davydov D1 ansatz, which assigns individual bosonic trajectories to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [N. Wu, L. Duan, X. Li, and Y. Zhao, J. Chem. Phys. 138, 084111 (2013)]. A surface hopping algorithm is developed employing the Davydov D1 ansatz to study the spin dynamics with a sub-Ohmic bosonic bath. The algorithm takes into account both coherent and incoherent dynamics of the population evolution in a unified manner, and compared with semiclassical surface hopping algorithms, hopping rates calculated in this work follow more closely the Marcus formula.
authors.affiliation: Division of Materials Science, Nanyang Technological University, Singapore.
authors.forename: Yao
authors.initials: Y
authors.lastname: Yao
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D000465:Algorithms; D008958:Models, Molecular; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013499:Surface Properties